CID 138397809

131010-94-1

Structural Information

Molecular Formula
C33H56O11S2
SMILES
CCCC12O[C@@H]([C@@](O1)(C3C(O2)C[C@@H]4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(C[C@@H]([C@H](C6)OS(=O)(=O)O)OS(=O)(=O)O)C)C)C)CC(CC)C(C)C
InChI
InChI=1S/C33H56O11S2/c1-8-13-33-40-26-17-24-22-11-10-21-16-25(42-45(34,35)36)27(43-46(37,38)39)18-31(21,6)23(22)12-14-30(24,5)29(26)32(7,44-33)28(41-33)15-20(9-2)19(3)4/h19-29H,8-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/t20?,21-,22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33?/m0/s1
InChIKey
NSBHQXPGTOPFJR-XPWQNFIMSA-N
Compound name
[(1S,3S,7S,9S,10S,12S,16S,22R)-22-(2-ethyl-3-methylbutyl)-1,3,7-trimethyl-20-propyl-9-sulfooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.3264 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.33368 236.0
[M+Na]+ 715.31562 234.1
[M-H]- 691.31912 233.1
[M+NH4]+ 710.36022 245.5
[M+K]+ 731.28956 238.2
[M+H-H2O]+ 675.32366 238.8
[M+HCOO]- 737.32460 219.2
[M+CH3COO]- 751.34025 269.8
[M+Na-2H]- 713.30107 248.0
[M]+ 692.32585 245.2
[M]- 692.32695 245.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.